3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C20H29NO5S — CID 110413051

IUPAC3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(23,24)15-8-18(22)21-11-9-20(10-12-21)25-13-14-26-20/h4-7H,8-15H2,1-3H3
InChIKeyHBBVVGFEWNBMPK-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.51
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 110413051) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID110413051
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(23,24)15-8-18(22)21-11-9-20(10-12-21)25-13-14-26-20/h4-7H,8-15H2,1-3H3
InChIKeyHBBVVGFEWNBMPK-UHFFFAOYSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 110413051) is 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is CC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is HBBVVGFEWNBMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-19(2,3)16-4-6-17(7-5-16)27(23,24)15-8-18(22)21-11-9-20(10-12-21)25-13-14-26-20/h4-7H,8-15H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 395.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 110413051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).